• Stars
    star
    1
  • Language
    Jupyter Notebook
  • Created almost 4 years ago
  • Updated over 3 years ago

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

More Repositories

1

awesome-chemistry-datasets

overview of datasets for ML in chemistry
241
star
2

gptchem

Jupyter Notebook
224
star
3

mofdscribe

An ecosystem for digital reticular chemistry
Python
43
star
4

pyepal

Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
Python
29
star
5

mofchecker

Basic sanity checks for MOFs.
Python
21
star
6

moffragmentor

Split a MOF into its building blocks.
Python
19
star
7

ml_molsim

Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
Jupyter Notebook
10
star
8

structuregraph-helpers

Helpers for working with pymatgen structure graphs.
Python
9
star
9

element-coder

Encode chemical elements numerically and decode numerical representations of elements.
Python
9
star
10

webmofchecker

Web app and API for the mofchecker tool
Python
7
star
11

prisma-adosorbaphore

Jupyter Notebook
6
star
12

oximachine_featurizer

featurizing MOFs for the oximachine
Jupyter Notebook
5
star
13

aeml

Jupyter Notebook
5
star
14

oximachinerunner

An easy API for using oximachine.
Python
4
star
15

learn_mof_ox_state

Python
4
star
16

oximachinetool

JavaScript
3
star
17

cif_check

Check crystal structures
Python
3
star
18

molsim-ml-code-examples

Code examples used in the ML course of the MolSim winterschool
Jupyter Notebook
3
star
19

gptchem-matbench

Running gptchem on the matbench tasks
Jupyter Notebook
3
star
20

gpt3forchem

Jupyter Notebook
2
star
21

pyprocessta

Python process timeseries analysis
Jupyter Notebook
2
star
22

water_isotherm_workchains

AiiDA workchains for (water) adsorption isotherms
Python
2
star
23

mofcolorizer

Python
2
star
24

colorcal

JS package to perform (semi)-automatic color calibration
JavaScript
2
star
25

kjappelbaum.github.io

Jupyter Notebook
1
star
26

structure_comp

Python package for removal of duplicates in (solid state) structural databases
Python
1
star
27

plotutils

1
star
28

mofdscribe-schema

Jinja
1
star
29

yscrambler

Python
1
star